(3S)-8-methoxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide

C18H21N3O4 — CID 136861463

IUPAC(3S)-8-methoxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1cccc2c1OC[C@@H](C(=O)NCCc1nc(C)cc(=O)[nH]1)C2
InChIInChI=1S/C18H21N3O4/c1-11-8-16(22)21-15(20-11)6-7-19-18(23)13-9-12-4-3-5-14(24-2)17(12)25-10-13/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,19,23)(H,20,21,22)/t13-/m0/s1
InChIKeyJIVUOGVPANREAH-ZDUSSCGKSA-N
MW343.38 g/mol
LogP1.00
Rot. Bonds5

About (3S)-8-methoxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-8-methoxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 136861463) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is (3S)-8-methoxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-8-methoxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID136861463
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name(3S)-8-methoxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1cccc2c1OC[C@@H](C(=O)NCCc1nc(C)cc(=O)[nH]1)C2
InChIInChI=1S/C18H21N3O4/c1-11-8-16(22)21-15(20-11)6-7-19-18(23)13-9-12-4-3-5-14(24-2)17(12)25-10-13/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,19,23)(H,20,21,22)/t13-/m0/s1
InChIKeyJIVUOGVPANREAH-ZDUSSCGKSA-N
XLogP1.00
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1H-benzimidazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 70767537
N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 72863634
(3S)-8-methoxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97190367
(3R)-N-[2-(1H-imidazol-5-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97142689
(3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97139845
N-[2-(1,3-benzothiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 50964204
(3S)-8-methoxy-N-(2-propylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 97115385
(3R)-8-methoxy-N-(2-pyridin-2-ylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 97148603
(3R)-N-[3-(1,3-benzoxazol-2-yl)propyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97128800
8-methoxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 70782110
(3R)-2-ethyl-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 136756274
8-methoxy-N-[2-methyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 131889928

Frequently Asked Questions

What is the IUPAC name of (3S)-8-methoxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-8-methoxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 136861463) is (3S)-8-methoxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-8-methoxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-8-methoxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide is COc1cccc2c1OC[C@@H](C(=O)NCCc1nc(C)cc(=O)[nH]1)C2.
What is the InChIKey of (3S)-8-methoxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is JIVUOGVPANREAH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-11-8-16(22)21-15(20-11)6-7-19-18(23)13-9-12-4-3-5-14(24-2)17(12)25-10-13/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,19,23)(H,20,21,22)/t13-/m0/s1.
What are the key properties of (3S)-8-methoxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-8-methoxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 343.38 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-methoxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 136861463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).