[4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone

C24H30N6O3 — CID 123253872

IUPAC[4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILES[H]/N=C(\c1cc(N2CCN(C(=O)C3CCCO3)CC2)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C24H30N6O3/c1-24(6-7-24)33-16-4-5-18(25)17(13-16)22(26)19-14-21(28-15-27-19)29-8-10-30(11-9-29)23(31)20-3-2-12-32-20/h4-5,13-15,20,26H,2-3,6-12,25H2,1H3/b26-22-
InChIKeyZNHQCNPEBKPWMK-ROMGYVFFSA-N
MW450.54 g/mol
LogP2.23
Rot. Bonds6

About [4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone

[4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 123253872) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is [4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID123253872
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name[4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILES[H]/N=C(\c1cc(N2CCN(C(=O)C3CCCO3)CC2)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C24H30N6O3/c1-24(6-7-24)33-16-4-5-18(25)17(13-16)22(26)19-14-21(28-15-27-19)29-8-10-30(11-9-29)23(31)20-3-2-12-32-20/h4-5,13-15,20,26H,2-3,6-12,25H2,1H3/b26-22-
InChIKeyZNHQCNPEBKPWMK-ROMGYVFFSA-N
XLogP2.23
TPSA117.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 123322073
4-(1-methylcyclopropyl)oxy-2-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)aniline
CID 123162749
4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 123709189
2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414414
2-[6-[(2R)-2-ethynylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414072
8-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1,8-diazaspiro[4.5]decan-2-one
CID 123391746
2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123660661
9-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 123903473
2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 144694996
N'-[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]azetidin-3-yl]methanimidamide
CID 123781352
4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 123143355
4-(1-methylcyclopropyl)oxy-2-[6-(3-methylidene-4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 130414224

Frequently Asked Questions

What is the IUPAC name of [4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone (CID 123253872) is [4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone is [H]/N=C(\c1cc(N2CCN(C(=O)C3CCCO3)CC2)ncn1)c1cc(OC2(C)CC2)ccc1N.
What is the InChIKey of [4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is ZNHQCNPEBKPWMK-ROMGYVFFSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-24(6-7-24)33-16-4-5-18(25)17(13-16)22(26)19-14-21(28-15-27-19)29-8-10-30(11-9-29)23(31)20-3-2-12-32-20/h4-5,13-15,20,26H,2-3,6-12,25H2,1H3/b26-22-.
What are the key properties of [4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?
[4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 450.54 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 123253872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).