2-chloro-N-[4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine

C17H16ClN5O — CID 170116956

IUPAC2-chloro-N-[4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
SMILESCn1cc(-c2ccc(Nc3nc(Cl)nc4c3COCC4)cc2)cn1
InChIInChI=1S/C17H16ClN5O/c1-23-9-12(8-19-23)11-2-4-13(5-3-11)20-16-14-10-24-7-6-15(14)21-17(18)22-16/h2-5,8-9H,6-7,10H2,1H3,(H,20,21,22)
InChIKeySJSHHNIVTUJOPJ-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.35
Rot. Bonds3

About 2-chloro-N-[4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine

2-chloro-N-[4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine (PubChem CID 170116956) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 2-chloro-N-[4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
PubChem CID170116956
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name2-chloro-N-[4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
SMILESCn1cc(-c2ccc(Nc3nc(Cl)nc4c3COCC4)cc2)cn1
InChIInChI=1S/C17H16ClN5O/c1-23-9-12(8-19-23)11-2-4-13(5-3-11)20-16-14-10-24-7-6-15(14)21-17(18)22-16/h2-5,8-9H,6-7,10H2,1H3,(H,20,21,22)
InChIKeySJSHHNIVTUJOPJ-UHFFFAOYSA-N
XLogP3.35
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine (CID 170116956) is 2-chloro-N-[4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine is Cn1cc(-c2ccc(Nc3nc(Cl)nc4c3COCC4)cc2)cn1.
What is the InChIKey of 2-chloro-N-[4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine?
The InChIKey is SJSHHNIVTUJOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-23-9-12(8-19-23)11-2-4-13(5-3-11)20-16-14-10-24-7-6-15(14)21-17(18)22-16/h2-5,8-9H,6-7,10H2,1H3,(H,20,21,22).
What are the key properties of 2-chloro-N-[4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine?
2-chloro-N-[4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine has a molecular weight of 341.80 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 170116956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).