3-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-8-methoxychromen-2-one

C22H25N5O4 — CID 122346085

IUPAC3-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-8-methoxychromen-2-one
SMILESCCNc1cc(C)nc(N2CCN(C(=O)c3cc4cccc(OC)c4oc3=O)CC2)n1
InChIInChI=1S/C22H25N5O4/c1-4-23-18-12-14(2)24-22(25-18)27-10-8-26(9-11-27)20(28)16-13-15-6-5-7-17(30-3)19(15)31-21(16)29/h5-7,12-13H,4,8-11H2,1-3H3,(H,23,24,25)
InChIKeyKPJCEODGAINOMU-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.29
Rot. Bonds5

About 3-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-8-methoxychromen-2-one

3-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-8-methoxychromen-2-one (PubChem CID 122346085) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-8-methoxychromen-2-one
PubChem CID122346085
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name3-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-8-methoxychromen-2-one
SMILESCCNc1cc(C)nc(N2CCN(C(=O)c3cc4cccc(OC)c4oc3=O)CC2)n1
InChIInChI=1S/C22H25N5O4/c1-4-23-18-12-14(2)24-22(25-18)27-10-8-26(9-11-27)20(28)16-13-15-6-5-7-17(30-3)19(15)31-21(16)29/h5-7,12-13H,4,8-11H2,1-3H3,(H,23,24,25)
InChIKeyKPJCEODGAINOMU-UHFFFAOYSA-N
XLogP2.29
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 1045007
3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
8-methoxy-3-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-2-one
CID 122341533
3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 122337435
(3-bromophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 18566462
8-methoxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]chromen-2-one
CID 32903287
3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one
CID 1167270
2-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]chromen-4-one
CID 122346128
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 2146242
1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 18566443
[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone
CID 122346166

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-8-methoxychromen-2-one?
The IUPAC name of 3-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-8-methoxychromen-2-one (CID 122346085) is 3-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-8-methoxychromen-2-one is CCNc1cc(C)nc(N2CCN(C(=O)c3cc4cccc(OC)c4oc3=O)CC2)n1.
What is the InChIKey of 3-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-8-methoxychromen-2-one?
The InChIKey is KPJCEODGAINOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-4-23-18-12-14(2)24-22(25-18)27-10-8-26(9-11-27)20(28)16-13-15-6-5-7-17(30-3)19(15)31-21(16)29/h5-7,12-13H,4,8-11H2,1-3H3,(H,23,24,25).
What are the key properties of 3-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-8-methoxychromen-2-one?
3-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-8-methoxychromen-2-one has a molecular weight of 423.47 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-8-methoxychromen-2-one is sourced from PubChem (CID 122346085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).