2,4-diamino-6-[1-(4-oxo-2-phenylchromen-3-yl)ethylamino]pyrimidine-5-carbonitrile

C22H18N6O2 — CID 122542387

IUPAC2,4-diamino-6-[1-(4-oxo-2-phenylchromen-3-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)nc(N)c1C#N)c1c(-c2ccccc2)oc2ccccc2c1=O
InChIInChI=1S/C22H18N6O2/c1-12(26-21-15(11-23)20(24)27-22(25)28-21)17-18(29)14-9-5-6-10-16(14)30-19(17)13-7-3-2-4-8-13/h2-10,12H,1H3,(H5,24,25,26,27,28)
InChIKeyQLKOTSMEVDQZGG-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.46
Rot. Bonds4

About 2,4-diamino-6-[1-(4-oxo-2-phenylchromen-3-yl)ethylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[1-(4-oxo-2-phenylchromen-3-yl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 122542387) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 2,4-diamino-6-[1-(4-oxo-2-phenylchromen-3-yl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[1-(4-oxo-2-phenylchromen-3-yl)ethylamino]pyrimidine-5-carbonitrile
PubChem CID122542387
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name2,4-diamino-6-[1-(4-oxo-2-phenylchromen-3-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)nc(N)c1C#N)c1c(-c2ccccc2)oc2ccccc2c1=O
InChIInChI=1S/C22H18N6O2/c1-12(26-21-15(11-23)20(24)27-22(25)28-21)17-18(29)14-9-5-6-10-16(14)30-19(17)13-7-3-2-4-8-13/h2-10,12H,1H3,(H5,24,25,26,27,28)
InChIKeyQLKOTSMEVDQZGG-UHFFFAOYSA-N
XLogP3.46
TPSA143.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[1-(4-oxo-2-phenylchromen-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[1-(4-oxo-2-phenylchromen-3-yl)ethylamino]pyrimidine-5-carbonitrile (CID 122542387) is 2,4-diamino-6-[1-(4-oxo-2-phenylchromen-3-yl)ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[1-(4-oxo-2-phenylchromen-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[1-(4-oxo-2-phenylchromen-3-yl)ethylamino]pyrimidine-5-carbonitrile is CC(Nc1nc(N)nc(N)c1C#N)c1c(-c2ccccc2)oc2ccccc2c1=O.
What is the InChIKey of 2,4-diamino-6-[1-(4-oxo-2-phenylchromen-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is QLKOTSMEVDQZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2/c1-12(26-21-15(11-23)20(24)27-22(25)28-21)17-18(29)14-9-5-6-10-16(14)30-19(17)13-7-3-2-4-8-13/h2-10,12H,1H3,(H5,24,25,26,27,28).
What are the key properties of 2,4-diamino-6-[1-(4-oxo-2-phenylchromen-3-yl)ethylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[1-(4-oxo-2-phenylchromen-3-yl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 398.43 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[1-(4-oxo-2-phenylchromen-3-yl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 122542387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).