methyl N-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-(methoxycarbonylamino)pyrimidin-2-yl]carbamate

C13H17N5O4 — CID 12824310

IUPACmethyl N-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-(methoxycarbonylamino)pyrimidin-2-yl]carbamate
SMILESCOC(=O)Nc1cc(N2CC=CCC2)nc(NC(=O)OC)n1
InChIInChI=1S/C13H17N5O4/c1-21-12(19)15-9-8-10(18-6-4-3-5-7-18)16-11(14-9)17-13(20)22-2/h3-4,8H,5-7H2,1-2H3,(H2,14,15,16,17,19,20)
InChIKeySIJBPIKIEWKCKQ-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.60
Rot. Bonds3

About methyl N-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-(methoxycarbonylamino)pyrimidin-2-yl]carbamate

methyl N-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-(methoxycarbonylamino)pyrimidin-2-yl]carbamate (PubChem CID 12824310) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is methyl N-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-(methoxycarbonylamino)pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-(methoxycarbonylamino)pyrimidin-2-yl]carbamate
PubChem CID12824310
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Namemethyl N-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-(methoxycarbonylamino)pyrimidin-2-yl]carbamate
SMILESCOC(=O)Nc1cc(N2CC=CCC2)nc(NC(=O)OC)n1
InChIInChI=1S/C13H17N5O4/c1-21-12(19)15-9-8-10(18-6-4-3-5-7-18)16-11(14-9)17-13(20)22-2/h3-4,8H,5-7H2,1-2H3,(H2,14,15,16,17,19,20)
InChIKeySIJBPIKIEWKCKQ-UHFFFAOYSA-N
XLogP1.60
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-[(2-methoxy-2-oxoacetyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]amino]-2-oxoacetate
CID 14097512
propan-2-yl 2-[[6-morpholin-4-yl-2-[(2-oxo-2-propan-2-yloxyacetyl)amino]pyrimidin-4-yl]amino]-2-oxoacetate
CID 14097514
methyl N-(2,6-dimethoxypyrimidin-4-yl)carbamate
CID 102191520
1-[6-(3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]ethanone
CID 115969554
4-ethenyl-N-[2-[(4-ethenylbenzoyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]benzamide
CID 11190242
N-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 122625474
6-(3,6-dihydro-2H-pyridin-1-yl)pyrimidine-4-carbonitrile
CID 130173880
ethyl N-[6-(3,6-dihydro-2H-pyridin-1-yl)-2-(2-ethyloxan-2-yl)-3-hydroxypyrimidin-4-ylidene]carbamate
CID 70436938
6-(3,6-dihydro-2H-pyridin-1-yl)pyrazin-2-amine
CID 115969557
6-(3,6-dihydro-2H-pyridin-1-yl)pyrimidin-4-amine
CID 114561957
N-[[6-(3,6-dihydro-2H-pyridin-1-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine
CID 114412480
methyl 2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 112868921

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-(methoxycarbonylamino)pyrimidin-2-yl]carbamate?
The IUPAC name of methyl N-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-(methoxycarbonylamino)pyrimidin-2-yl]carbamate (CID 12824310) is methyl N-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-(methoxycarbonylamino)pyrimidin-2-yl]carbamate.
What is the SMILES notation for methyl N-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-(methoxycarbonylamino)pyrimidin-2-yl]carbamate?
The canonical SMILES for methyl N-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-(methoxycarbonylamino)pyrimidin-2-yl]carbamate is COC(=O)Nc1cc(N2CC=CCC2)nc(NC(=O)OC)n1.
What is the InChIKey of methyl N-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-(methoxycarbonylamino)pyrimidin-2-yl]carbamate?
The InChIKey is SIJBPIKIEWKCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4/c1-21-12(19)15-9-8-10(18-6-4-3-5-7-18)16-11(14-9)17-13(20)22-2/h3-4,8H,5-7H2,1-2H3,(H2,14,15,16,17,19,20).
What are the key properties of methyl N-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-(methoxycarbonylamino)pyrimidin-2-yl]carbamate?
methyl N-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-(methoxycarbonylamino)pyrimidin-2-yl]carbamate has a molecular weight of 307.31 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-(methoxycarbonylamino)pyrimidin-2-yl]carbamate is sourced from PubChem (CID 12824310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).