5-methoxy-4-N-[(4S)-oct-1-en-4-yl]pyrimidine-2,4-diamine

C13H22N4O — CID 89318038

IUPAC5-methoxy-4-N-[(4S)-oct-1-en-4-yl]pyrimidine-2,4-diamine
SMILESC=CC[C@H](CCCC)Nc1nc(N)ncc1OC
InChIInChI=1S/C13H22N4O/c1-4-6-8-10(7-5-2)16-12-11(18-3)9-15-13(14)17-12/h5,9-10H,2,4,6-8H2,1,3H3,(H3,14,15,16,17)/t10-/m1/s1
InChIKeySXSQDDCBZXWLNX-SNVBAGLBSA-N
MW250.35 g/mol
LogP2.61
Rot. Bonds8

About 5-methoxy-4-N-[(4S)-oct-1-en-4-yl]pyrimidine-2,4-diamine

5-methoxy-4-N-[(4S)-oct-1-en-4-yl]pyrimidine-2,4-diamine (PubChem CID 89318038) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 5-methoxy-4-N-[(4S)-oct-1-en-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-methoxy-4-N-[(4S)-oct-1-en-4-yl]pyrimidine-2,4-diamine
PubChem CID89318038
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name5-methoxy-4-N-[(4S)-oct-1-en-4-yl]pyrimidine-2,4-diamine
SMILESC=CC[C@H](CCCC)Nc1nc(N)ncc1OC
InChIInChI=1S/C13H22N4O/c1-4-6-8-10(7-5-2)16-12-11(18-3)9-15-13(14)17-12/h5,9-10H,2,4,6-8H2,1,3H3,(H3,14,15,16,17)/t10-/m1/s1
InChIKeySXSQDDCBZXWLNX-SNVBAGLBSA-N
XLogP2.61
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptyl N-ethylcarbamate
CID 130357948
2-[[5-methoxy-2-(methylamino)pyrimidin-4-yl]amino]hexan-1-ol
CID 155429580
(3R)-3-[[2-amino-5-(2-propan-2-yloxyethoxy)pyrimidin-4-yl]amino]heptan-1-ol
CID 130353425
5-methoxy-2-methyl-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidin-4-amine
CID 126699792
(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol
CID 70856449
methane;5-methoxy-2-methyl-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidin-4-amine;5-methoxy-2-methyl-N-[(3S)-1-methylsulfonylheptan-3-yl]pyrimidin-4-amine;5-methoxy-4-N-[(3S)-1-methylsulfinylheptan-3-yl]pyrimidine-2,4-diamine;sulfane
CID 159093487
4-N-hexan-3-yl-5-methylpyrimidine-2,4-diamine
CID 80818217
2-[[2-amino-5-[(1,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol
CID 134569163
(3S)-3-[[2-amino-5-[(2,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol
CID 70856096
4-N-butyl-5-(2-methoxyphenoxy)pyrimidine-2,4-diamine
CID 70856461
(3S)-3-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane
CID 157247821
3-[[2-amino-5-[(1-methylindazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol
CID 123278214

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-N-[(4S)-oct-1-en-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-methoxy-4-N-[(4S)-oct-1-en-4-yl]pyrimidine-2,4-diamine (CID 89318038) is 5-methoxy-4-N-[(4S)-oct-1-en-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-methoxy-4-N-[(4S)-oct-1-en-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-methoxy-4-N-[(4S)-oct-1-en-4-yl]pyrimidine-2,4-diamine is C=CC[C@H](CCCC)Nc1nc(N)ncc1OC.
What is the InChIKey of 5-methoxy-4-N-[(4S)-oct-1-en-4-yl]pyrimidine-2,4-diamine?
The InChIKey is SXSQDDCBZXWLNX-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H22N4O/c1-4-6-8-10(7-5-2)16-12-11(18-3)9-15-13(14)17-12/h5,9-10H,2,4,6-8H2,1,3H3,(H3,14,15,16,17)/t10-/m1/s1.
What are the key properties of 5-methoxy-4-N-[(4S)-oct-1-en-4-yl]pyrimidine-2,4-diamine?
5-methoxy-4-N-[(4S)-oct-1-en-4-yl]pyrimidine-2,4-diamine has a molecular weight of 250.35 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-N-[(4S)-oct-1-en-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 89318038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).