cis-(1R,3S)-2,2-dimethyl-3-[4-(6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

C19H27N5O4 — CID 122066086

IUPACcis-(1R,3S)-2,2-dimethyl-3-[4-(6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCN(c2cc(N3CCOCC3)ncn2)CC1
InChIInChI=1S/C19H27N5O4/c1-19(2)15(16(19)18(26)27)17(25)24-5-3-22(4-6-24)13-11-14(21-12-20-13)23-7-9-28-10-8-23/h11-12,15-16H,3-10H2,1-2H3,(H,26,27)/t15-,16+/m1/s1
InChIKeyXYWYHXUYQUEWLK-CVEARBPZSA-N
MW389.46 g/mol
LogP0.32
Rot. Bonds4

About cis-(1R,3S)-2,2-dimethyl-3-[4-(6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

cis-(1R,3S)-2,2-dimethyl-3-[4-(6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 122066086) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[4-(6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-[4-(6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID122066086
Molecular FormulaC19H27N5O4
Molecular Weight389.46 g/mol
Exact Mass389.21
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-[4-(6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCN(c2cc(N3CCOCC3)ncn2)CC1
InChIInChI=1S/C19H27N5O4/c1-19(2)15(16(19)18(26)27)17(25)24-5-3-22(4-6-24)13-11-14(21-12-20-13)23-7-9-28-10-8-23/h11-12,15-16H,3-10H2,1-2H3,(H,26,27)/t15-,16+/m1/s1
InChIKeyXYWYHXUYQUEWLK-CVEARBPZSA-N
XLogP0.32
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[4-(6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[4-(6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 122066086) is cis-(1R,3S)-2,2-dimethyl-3-[4-(6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[4-(6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[4-(6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCN(c2cc(N3CCOCC3)ncn2)CC1.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[4-(6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is XYWYHXUYQUEWLK-CVEARBPZSA-N. The full InChI is InChI=1S/C19H27N5O4/c1-19(2)15(16(19)18(26)27)17(25)24-5-3-22(4-6-24)13-11-14(21-12-20-13)23-7-9-28-10-8-23/h11-12,15-16H,3-10H2,1-2H3,(H,26,27)/t15-,16+/m1/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[4-(6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dimethyl-3-[4-(6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 389.46 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-[4-(6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).