2-methylpropyl 4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate

C21H29N5O3 — CID 137257691

IUPAC2-methylpropyl 4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCc1nc(-c2ccc(N3CCCN(C(=O)OCC(C)C)CC3)nc2)[nH]c(=O)c1C
InChIInChI=1S/C21H29N5O3/c1-14(2)13-29-21(28)26-9-5-8-25(10-11-26)18-7-6-17(12-22-18)19-23-16(4)15(3)20(27)24-19/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,23,24,27)
InChIKeySIXGTJDNTWKCDY-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.75
Rot. Bonds4

About 2-methylpropyl 4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate

2-methylpropyl 4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate (PubChem CID 137257691) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-methylpropyl 4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
PubChem CID137257691
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name2-methylpropyl 4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCc1nc(-c2ccc(N3CCCN(C(=O)OCC(C)C)CC3)nc2)[nH]c(=O)c1C
InChIInChI=1S/C21H29N5O3/c1-14(2)13-29-21(28)26-9-5-8-25(10-11-26)18-7-6-17(12-22-18)19-23-16(4)15(3)20(27)24-19/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,23,24,27)
InChIKeySIXGTJDNTWKCDY-UHFFFAOYSA-N
XLogP2.75
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate (CID 137257691) is 2-methylpropyl 4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate is Cc1nc(-c2ccc(N3CCCN(C(=O)OCC(C)C)CC3)nc2)[nH]c(=O)c1C.
What is the InChIKey of 2-methylpropyl 4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The InChIKey is SIXGTJDNTWKCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-14(2)13-29-21(28)26-9-5-8-25(10-11-26)18-7-6-17(12-22-18)19-23-16(4)15(3)20(27)24-19/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,23,24,27).
What are the key properties of 2-methylpropyl 4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate?
2-methylpropyl 4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate has a molecular weight of 399.50 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 137257691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).