4-N-[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine

C21H32N6O — CID 175183375

IUPAC4-N-[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCN(c1nccc(-c2cnn(C)c2CC2CC2)n1)C1CCC(N)CC1
InChIInChI=1S/C21H32N6O/c1-26-20(13-15-3-4-15)18(14-24-26)19-9-10-23-21(25-19)27(11-12-28-2)17-7-5-16(22)6-8-17/h9-10,14-17H,3-8,11-13,22H2,1-2H3
InChIKeyWORAOKSBHNFWIW-UHFFFAOYSA-N
MW384.53 g/mol
LogP2.55
Rot. Bonds8

About 4-N-[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine

4-N-[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine (PubChem CID 175183375) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 4-N-[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine
PubChem CID175183375
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name4-N-[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCN(c1nccc(-c2cnn(C)c2CC2CC2)n1)C1CCC(N)CC1
InChIInChI=1S/C21H32N6O/c1-26-20(13-15-3-4-15)18(14-24-26)19-9-10-23-21(25-19)27(11-12-28-2)17-7-5-16(22)6-8-17/h9-10,14-17H,3-8,11-13,22H2,1-2H3
InChIKeyWORAOKSBHNFWIW-UHFFFAOYSA-N
XLogP2.55
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine (CID 175183375) is 4-N-[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine is COCCN(c1nccc(-c2cnn(C)c2CC2CC2)n1)C1CCC(N)CC1.
What is the InChIKey of 4-N-[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The InChIKey is WORAOKSBHNFWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-26-20(13-15-3-4-15)18(14-24-26)19-9-10-23-21(25-19)27(11-12-28-2)17-7-5-16(22)6-8-17/h9-10,14-17H,3-8,11-13,22H2,1-2H3.
What are the key properties of 4-N-[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
4-N-[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine has a molecular weight of 384.53 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 175183375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).