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

C17H20N4O3 — CID 136756310

IUPAC(2S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCc1cc(=O)[nH]c(NCCNC(=O)[C@@H]2CCc3ccccc3O2)n1
InChIInChI=1S/C17H20N4O3/c1-11-10-15(22)21-17(20-11)19-9-8-18-16(23)14-7-6-12-4-2-3-5-13(12)24-14/h2-5,10,14H,6-9H2,1H3,(H,18,23)(H2,19,20,21,22)/t14-/m0/s1
InChIKeyQDVFBVDLCBRASH-AWEZNQCLSA-N
MW328.37 g/mol
LogP1.00
Rot. Bonds5

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

(2S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 136756310) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (2S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID136756310
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(2S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCc1cc(=O)[nH]c(NCCNC(=O)[C@@H]2CCc3ccccc3O2)n1
InChIInChI=1S/C17H20N4O3/c1-11-10-15(22)21-17(20-11)19-9-8-18-16(23)14-7-6-12-4-2-3-5-13(12)24-14/h2-5,10,14H,6-9H2,1H3,(H,18,23)(H2,19,20,21,22)/t14-/m0/s1
InChIKeyQDVFBVDLCBRASH-AWEZNQCLSA-N
XLogP1.00
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 136756310) is (2S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3,4-dihydro-2H-chromene-2-carboxamide is Cc1cc(=O)[nH]c(NCCNC(=O)[C@@H]2CCc3ccccc3O2)n1.
What is the InChIKey of (2S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is QDVFBVDLCBRASH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-11-10-15(22)21-17(20-11)19-9-8-18-16(23)14-7-6-12-4-2-3-5-13(12)24-14/h2-5,10,14H,6-9H2,1H3,(H,18,23)(H2,19,20,21,22)/t14-/m0/s1.
What are the key properties of (2S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3,4-dihydro-2H-chromene-2-carboxamide?
(2S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 136756310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).