N'-[4-[6-(6-amino-3-propan-2-yloxycyclohexa-1,3-diene-1-carboximidoyl)-1,4-dihydropyrimidin-4-yl]piperazin-1-yl]cyclopropanecarboximidamide

C22H34N8O — CID 123984482

IUPACN'-[4-[6-(6-amino-3-propan-2-yloxycyclohexa-1,3-diene-1-carboximidoyl)-1,4-dihydropyrimidin-4-yl]piperazin-1-yl]cyclopropanecarboximidamide
SMILES[H]/N=C(\C1=CC(N2CCN(N=C(N)C3CC3)CC2)N=CN1)C1=CC(OC(C)C)=CCC1N
InChIInChI=1S/C22H34N8O/c1-14(2)31-16-5-6-18(23)17(11-16)21(24)19-12-20(27-13-26-19)29-7-9-30(10-8-29)28-22(25)15-3-4-15/h5,11-15,18,20,24H,3-4,6-10,23H2,1-2H3,(H2,25,28)(H,26,27)/b24-21-
InChIKeyUNVCSPIWGBIJLC-FLFQWRMESA-N
MW426.57 g/mol
LogP1.11
Rot. Bonds7

About N'-[4-[6-(6-amino-3-propan-2-yloxycyclohexa-1,3-diene-1-carboximidoyl)-1,4-dihydropyrimidin-4-yl]piperazin-1-yl]cyclopropanecarboximidamide

N'-[4-[6-(6-amino-3-propan-2-yloxycyclohexa-1,3-diene-1-carboximidoyl)-1,4-dihydropyrimidin-4-yl]piperazin-1-yl]cyclopropanecarboximidamide (PubChem CID 123984482) has the molecular formula C22H34N8O and a molecular weight of 426.57 g/mol. Its IUPAC name is N'-[4-[6-(6-amino-3-propan-2-yloxycyclohexa-1,3-diene-1-carboximidoyl)-1,4-dihydropyrimidin-4-yl]piperazin-1-yl]cyclopropanecarboximidamide.

Molecular Properties

Compound NameN'-[4-[6-(6-amino-3-propan-2-yloxycyclohexa-1,3-diene-1-carboximidoyl)-1,4-dihydropyrimidin-4-yl]piperazin-1-yl]cyclopropanecarboximidamide
PubChem CID123984482
Molecular FormulaC22H34N8O
Molecular Weight426.57 g/mol
Exact Mass426.29
IUPAC NameN'-[4-[6-(6-amino-3-propan-2-yloxycyclohexa-1,3-diene-1-carboximidoyl)-1,4-dihydropyrimidin-4-yl]piperazin-1-yl]cyclopropanecarboximidamide
SMILES[H]/N=C(\C1=CC(N2CCN(N=C(N)C3CC3)CC2)N=CN1)C1=CC(OC(C)C)=CCC1N
InChIInChI=1S/C22H34N8O/c1-14(2)31-16-5-6-18(23)17(11-16)21(24)19-12-20(27-13-26-19)29-7-9-30(10-8-29)28-22(25)15-3-4-15/h5,11-15,18,20,24H,3-4,6-10,23H2,1-2H3,(H2,25,28)(H,26,27)/b24-21-
InChIKeyUNVCSPIWGBIJLC-FLFQWRMESA-N
XLogP1.11
TPSA128.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[6-(6-amino-3-propan-2-yloxycyclohexa-1,3-diene-1-carboximidoyl)-1,4-dihydropyrimidin-4-yl]piperazin-1-yl]cyclopropanecarboximidamide?
The IUPAC name of N'-[4-[6-(6-amino-3-propan-2-yloxycyclohexa-1,3-diene-1-carboximidoyl)-1,4-dihydropyrimidin-4-yl]piperazin-1-yl]cyclopropanecarboximidamide (CID 123984482) is N'-[4-[6-(6-amino-3-propan-2-yloxycyclohexa-1,3-diene-1-carboximidoyl)-1,4-dihydropyrimidin-4-yl]piperazin-1-yl]cyclopropanecarboximidamide.
What is the SMILES notation for N'-[4-[6-(6-amino-3-propan-2-yloxycyclohexa-1,3-diene-1-carboximidoyl)-1,4-dihydropyrimidin-4-yl]piperazin-1-yl]cyclopropanecarboximidamide?
The canonical SMILES for N'-[4-[6-(6-amino-3-propan-2-yloxycyclohexa-1,3-diene-1-carboximidoyl)-1,4-dihydropyrimidin-4-yl]piperazin-1-yl]cyclopropanecarboximidamide is [H]/N=C(\C1=CC(N2CCN(N=C(N)C3CC3)CC2)N=CN1)C1=CC(OC(C)C)=CCC1N.
What is the InChIKey of N'-[4-[6-(6-amino-3-propan-2-yloxycyclohexa-1,3-diene-1-carboximidoyl)-1,4-dihydropyrimidin-4-yl]piperazin-1-yl]cyclopropanecarboximidamide?
The InChIKey is UNVCSPIWGBIJLC-FLFQWRMESA-N. The full InChI is InChI=1S/C22H34N8O/c1-14(2)31-16-5-6-18(23)17(11-16)21(24)19-12-20(27-13-26-19)29-7-9-30(10-8-29)28-22(25)15-3-4-15/h5,11-15,18,20,24H,3-4,6-10,23H2,1-2H3,(H2,25,28)(H,26,27)/b24-21-.
What are the key properties of N'-[4-[6-(6-amino-3-propan-2-yloxycyclohexa-1,3-diene-1-carboximidoyl)-1,4-dihydropyrimidin-4-yl]piperazin-1-yl]cyclopropanecarboximidamide?
N'-[4-[6-(6-amino-3-propan-2-yloxycyclohexa-1,3-diene-1-carboximidoyl)-1,4-dihydropyrimidin-4-yl]piperazin-1-yl]cyclopropanecarboximidamide has a molecular weight of 426.57 g/mol, XLogP of 1.11, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[6-(6-amino-3-propan-2-yloxycyclohexa-1,3-diene-1-carboximidoyl)-1,4-dihydropyrimidin-4-yl]piperazin-1-yl]cyclopropanecarboximidamide is sourced from PubChem (CID 123984482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).