3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one

C18H26N6O2 — CID 56914550

IUPAC3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one
SMILESCc1[nH]nc(CCC(=O)N2CCc3ncnc(NCCO)c3CC2)c1C
InChIInChI=1S/C18H26N6O2/c1-12-13(2)22-23-15(12)3-4-17(26)24-8-5-14-16(6-9-24)20-11-21-18(14)19-7-10-25/h11,25H,3-10H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyXXALNJWIAIDLIB-UHFFFAOYSA-N
MW358.45 g/mol
LogP0.78
Rot. Bonds6

About 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one

3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one (PubChem CID 56914550) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one.

Molecular Properties

Compound Name3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one
PubChem CID56914550
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one
SMILESCc1[nH]nc(CCC(=O)N2CCc3ncnc(NCCO)c3CC2)c1C
InChIInChI=1S/C18H26N6O2/c1-12-13(2)22-23-15(12)3-4-17(26)24-8-5-14-16(6-9-24)20-11-21-18(14)19-7-10-25/h11,25H,3-10H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyXXALNJWIAIDLIB-UHFFFAOYSA-N
XLogP0.78
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one?
The IUPAC name of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one (CID 56914550) is 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one.
What is the SMILES notation for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one?
The canonical SMILES for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one is Cc1[nH]nc(CCC(=O)N2CCc3ncnc(NCCO)c3CC2)c1C.
What is the InChIKey of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one?
The InChIKey is XXALNJWIAIDLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-12-13(2)22-23-15(12)3-4-17(26)24-8-5-14-16(6-9-24)20-11-21-18(14)19-7-10-25/h11,25H,3-10H2,1-2H3,(H,22,23)(H,19,20,21).
What are the key properties of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one?
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one has a molecular weight of 358.45 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one is sourced from PubChem (CID 56914550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).