(2-methylfuran-3-yl)-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone

C19H24N4O2 — CID 97404692

IUPAC(2-methylfuran-3-yl)-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESCc1nc(N2CCCC2)nc2c1CCN(C(=O)c1ccoc1C)CC2
InChIInChI=1S/C19H24N4O2/c1-13-15-5-10-22(18(24)16-7-12-25-14(16)2)11-6-17(15)21-19(20-13)23-8-3-4-9-23/h7,12H,3-6,8-11H2,1-2H3
InChIKeyFWASXRCHJAURPO-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.53
Rot. Bonds2

About (2-methylfuran-3-yl)-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone

(2-methylfuran-3-yl)-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (PubChem CID 97404692) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (2-methylfuran-3-yl)-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone.

Molecular Properties

Compound Name(2-methylfuran-3-yl)-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
PubChem CID97404692
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name(2-methylfuran-3-yl)-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESCc1nc(N2CCCC2)nc2c1CCN(C(=O)c1ccoc1C)CC2
InChIInChI=1S/C19H24N4O2/c1-13-15-5-10-22(18(24)16-7-12-25-14(16)2)11-6-17(15)21-19(20-13)23-8-3-4-9-23/h7,12H,3-6,8-11H2,1-2H3
InChIKeyFWASXRCHJAURPO-UHFFFAOYSA-N
XLogP2.53
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methylfuran-3-yl)-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The IUPAC name of (2-methylfuran-3-yl)-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (CID 97404692) is (2-methylfuran-3-yl)-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone.
What is the SMILES notation for (2-methylfuran-3-yl)-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The canonical SMILES for (2-methylfuran-3-yl)-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is Cc1nc(N2CCCC2)nc2c1CCN(C(=O)c1ccoc1C)CC2.
What is the InChIKey of (2-methylfuran-3-yl)-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The InChIKey is FWASXRCHJAURPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-13-15-5-10-22(18(24)16-7-12-25-14(16)2)11-6-17(15)21-19(20-13)23-8-3-4-9-23/h7,12H,3-6,8-11H2,1-2H3.
What are the key properties of (2-methylfuran-3-yl)-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
(2-methylfuran-3-yl)-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone has a molecular weight of 340.43 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylfuran-3-yl)-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is sourced from PubChem (CID 97404692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).