6-(1,3-benzodioxol-5-ylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide

C21H15N5O3 — CID 109359721

IUPAC6-(1,3-benzodioxol-5-ylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide
SMILESO=C(Nc1cccc2cccnc12)c1cc(Nc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C21H15N5O3/c27-21(26-15-5-1-3-13-4-2-8-22-20(13)15)16-10-19(24-11-23-16)25-14-6-7-17-18(9-14)29-12-28-17/h1-11H,12H2,(H,26,27)(H,23,24,25)
InChIKeyBZSQLKVDKLSBQE-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.75
Rot. Bonds4

About 6-(1,3-benzodioxol-5-ylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide

6-(1,3-benzodioxol-5-ylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide (PubChem CID 109359721) has the molecular formula C21H15N5O3 and a molecular weight of 385.38 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide
PubChem CID109359721
Molecular FormulaC21H15N5O3
Molecular Weight385.38 g/mol
Exact Mass385.12
IUPAC Name6-(1,3-benzodioxol-5-ylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide
SMILESO=C(Nc1cccc2cccnc12)c1cc(Nc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C21H15N5O3/c27-21(26-15-5-1-3-13-4-2-8-22-20(13)15)16-10-19(24-11-23-16)25-14-6-7-17-18(9-14)29-12-28-17/h1-11H,12H2,(H,26,27)(H,23,24,25)
InChIKeyBZSQLKVDKLSBQE-UHFFFAOYSA-N
XLogP3.75
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1,3-benzodioxol-5-ylamino)-N-quinolin-8-ylpyridine-2-carboxamide
CID 109200730
6-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 109349300
6-(4-acetylanilino)-N-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxamide
CID 109359392
N-(4-propan-2-ylphenyl)-6-(quinolin-8-ylamino)pyrimidine-4-carboxamide
CID 109357666
6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 23480603
6-(quinolin-8-ylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide
CID 109359773
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109358024
6-[3-(dimethylamino)propylamino]-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 109344830
N-(2-ethyl-6-methylphenyl)-6-(quinolin-8-ylamino)pyrimidine-4-carboxamide
CID 109357553
6-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112850220
N-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109359207
N-(1,3-benzodioxol-5-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338799

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-ylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide (CID 109359721) is 6-(1,3-benzodioxol-5-ylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide is O=C(Nc1cccc2cccnc12)c1cc(Nc2ccc3c(c2)OCO3)ncn1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide?
The InChIKey is BZSQLKVDKLSBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O3/c27-21(26-15-5-1-3-13-4-2-8-22-20(13)15)16-10-19(24-11-23-16)25-14-6-7-17-18(9-14)29-12-28-17/h1-11H,12H2,(H,26,27)(H,23,24,25).
What are the key properties of 6-(1,3-benzodioxol-5-ylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide?
6-(1,3-benzodioxol-5-ylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide has a molecular weight of 385.38 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 109359721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).