tert-butyl N-[3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propyl]carbamate

C20H37N5O3 — CID 90950205

IUPACtert-butyl N-[3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propyl]carbamate
SMILESCCCCC(CCO)Nc1nc(N)nc(C)c1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H37N5O3/c1-6-7-9-15(11-13-26)24-17-16(14(2)23-18(21)25-17)10-8-12-22-19(27)28-20(3,4)5/h15,26H,6-13H2,1-5H3,(H,22,27)(H3,21,23,24,25)
InChIKeyLGVOGAVCCWZFCM-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.18
Rot. Bonds11

About tert-butyl N-[3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propyl]carbamate

tert-butyl N-[3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propyl]carbamate (PubChem CID 90950205) has the molecular formula C20H37N5O3 and a molecular weight of 395.55 g/mol. Its IUPAC name is tert-butyl N-[3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propyl]carbamate
PubChem CID90950205
Molecular FormulaC20H37N5O3
Molecular Weight395.55 g/mol
Exact Mass395.29
IUPAC Nametert-butyl N-[3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propyl]carbamate
SMILESCCCCC(CCO)Nc1nc(N)nc(C)c1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H37N5O3/c1-6-7-9-15(11-13-26)24-17-16(14(2)23-18(21)25-17)10-8-12-22-19(27)28-20(3,4)5/h15,26H,6-13H2,1-5H3,(H,22,27)(H3,21,23,24,25)
InChIKeyLGVOGAVCCWZFCM-UHFFFAOYSA-N
XLogP3.18
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N,5-dibutyl-6-methylpyrimidine-2,4-diamine
CID 135271003
3-[[2-amino-4-methyl-6-[[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxybenzoic acid
CID 134562771
tert-butyl N-[3-(octan-4-ylamino)propyl]carbamate
CID 106023862
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[3-(2-amino-6-butoxy-7H-purin-8-yl)propyl]carbamate
CID 67262401
tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 57440197
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-[3-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]propyl]carbamate
CID 175337404
tert-butyl N-[2-(butylamino)hexyl]carbamate
CID 107256535
ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(propan-2-ylamino)pentanoate
CID 140629551
tert-butyl N-nonylcarbamate;ethane
CID 168941348
2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid
CID 141379271

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propyl]carbamate (CID 90950205) is tert-butyl N-[3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propyl]carbamate is CCCCC(CCO)Nc1nc(N)nc(C)c1CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propyl]carbamate?
The InChIKey is LGVOGAVCCWZFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O3/c1-6-7-9-15(11-13-26)24-17-16(14(2)23-18(21)25-17)10-8-12-22-19(27)28-20(3,4)5/h15,26H,6-13H2,1-5H3,(H,22,27)(H3,21,23,24,25).
What are the key properties of tert-butyl N-[3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propyl]carbamate?
tert-butyl N-[3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propyl]carbamate has a molecular weight of 395.55 g/mol, XLogP of 3.18, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propyl]carbamate is sourced from PubChem (CID 90950205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).