4-N-[(2S)-1-butoxypentan-2-yl]-5-[[2-methoxy-4-[3-(methylamino)propoxy]phenyl]methyl]-6-methylpyrimidine-2,4-diamine

C26H43N5O3 — CID 67718276

IUPAC4-N-[(2S)-1-butoxypentan-2-yl]-5-[[2-methoxy-4-[3-(methylamino)propoxy]phenyl]methyl]-6-methylpyrimidine-2,4-diamine
SMILESCCCCOC[C@H](CCC)Nc1nc(N)nc(C)c1Cc1ccc(OCCCNC)cc1OC
InChIInChI=1S/C26H43N5O3/c1-6-8-14-33-18-21(10-7-2)30-25-23(19(3)29-26(27)31-25)16-20-11-12-22(17-24(20)32-5)34-15-9-13-28-4/h11-12,17,21,28H,6-10,13-16,18H2,1-5H3,(H3,27,29,30,31)/t21-/m0/s1
InChIKeyJINUNRFAENTKBV-NRFANRHFSA-N
MW473.66 g/mol
LogP4.35
Rot. Bonds17

About 4-N-[(2S)-1-butoxypentan-2-yl]-5-[[2-methoxy-4-[3-(methylamino)propoxy]phenyl]methyl]-6-methylpyrimidine-2,4-diamine

4-N-[(2S)-1-butoxypentan-2-yl]-5-[[2-methoxy-4-[3-(methylamino)propoxy]phenyl]methyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 67718276) has the molecular formula C26H43N5O3 and a molecular weight of 473.66 g/mol. Its IUPAC name is 4-N-[(2S)-1-butoxypentan-2-yl]-5-[[2-methoxy-4-[3-(methylamino)propoxy]phenyl]methyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(2S)-1-butoxypentan-2-yl]-5-[[2-methoxy-4-[3-(methylamino)propoxy]phenyl]methyl]-6-methylpyrimidine-2,4-diamine
PubChem CID67718276
Molecular FormulaC26H43N5O3
Molecular Weight473.66 g/mol
Exact Mass473.34
IUPAC Name4-N-[(2S)-1-butoxypentan-2-yl]-5-[[2-methoxy-4-[3-(methylamino)propoxy]phenyl]methyl]-6-methylpyrimidine-2,4-diamine
SMILESCCCCOC[C@H](CCC)Nc1nc(N)nc(C)c1Cc1ccc(OCCCNC)cc1OC
InChIInChI=1S/C26H43N5O3/c1-6-8-14-33-18-21(10-7-2)30-25-23(19(3)29-26(27)31-25)16-20-11-12-22(17-24(20)32-5)34-15-9-13-28-4/h11-12,17,21,28H,6-10,13-16,18H2,1-5H3,(H3,27,29,30,31)/t21-/m0/s1
InChIKeyJINUNRFAENTKBV-NRFANRHFSA-N
XLogP4.35
TPSA103.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[2-amino-4-[[(3S)-1-butoxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propan-1-ol
CID 67614917
4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid
CID 66821116
methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
CID 42613157
methyl 2-[3-[1-[[2-amino-5-[[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-3-hydroxypropyl]phenyl]acetate
CID 66821073
1-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-4-methylpiperazin-2-one
CID 67702618
2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid
CID 141379271
3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
CID 42613817
(3S)-3-[[2-amino-5-[[2-methoxy-5-(3-phosphonopropylcarbamoyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptanoic acid
CID 134562883
4-N-(1-methoxyheptan-3-yl)-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine
CID 146182627
ethyl 3-[[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]propanoate
CID 138577907
2-[[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 72548788
3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-N-(3-dimethylphosphorylpropyl)-4-methoxybenzamide
CID 134572397

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2S)-1-butoxypentan-2-yl]-5-[[2-methoxy-4-[3-(methylamino)propoxy]phenyl]methyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(2S)-1-butoxypentan-2-yl]-5-[[2-methoxy-4-[3-(methylamino)propoxy]phenyl]methyl]-6-methylpyrimidine-2,4-diamine (CID 67718276) is 4-N-[(2S)-1-butoxypentan-2-yl]-5-[[2-methoxy-4-[3-(methylamino)propoxy]phenyl]methyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(2S)-1-butoxypentan-2-yl]-5-[[2-methoxy-4-[3-(methylamino)propoxy]phenyl]methyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(2S)-1-butoxypentan-2-yl]-5-[[2-methoxy-4-[3-(methylamino)propoxy]phenyl]methyl]-6-methylpyrimidine-2,4-diamine is CCCCOC[C@H](CCC)Nc1nc(N)nc(C)c1Cc1ccc(OCCCNC)cc1OC.
What is the InChIKey of 4-N-[(2S)-1-butoxypentan-2-yl]-5-[[2-methoxy-4-[3-(methylamino)propoxy]phenyl]methyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is JINUNRFAENTKBV-NRFANRHFSA-N. The full InChI is InChI=1S/C26H43N5O3/c1-6-8-14-33-18-21(10-7-2)30-25-23(19(3)29-26(27)31-25)16-20-11-12-22(17-24(20)32-5)34-15-9-13-28-4/h11-12,17,21,28H,6-10,13-16,18H2,1-5H3,(H3,27,29,30,31)/t21-/m0/s1.
What are the key properties of 4-N-[(2S)-1-butoxypentan-2-yl]-5-[[2-methoxy-4-[3-(methylamino)propoxy]phenyl]methyl]-6-methylpyrimidine-2,4-diamine?
4-N-[(2S)-1-butoxypentan-2-yl]-5-[[2-methoxy-4-[3-(methylamino)propoxy]phenyl]methyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 473.66 g/mol, XLogP of 4.35, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2S)-1-butoxypentan-2-yl]-5-[[2-methoxy-4-[3-(methylamino)propoxy]phenyl]methyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 67718276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).